NCID-ZINC05432360

MMsINC code: MMs02461337

• Type: Neutral
• Formula: C₂₂H₂₆O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(CC=C(C)C)C1=CC(=O)c2c(C1=O)c(O)ccc2O
• InChI: InChI=1/C22H26O10/c1-9(2)3-6-14(31-22-21(30)20(29)19(28)15(8-23)32-22)10-7-13(26)16-11(24)4-5-12(25)17(16)18(10)27/h3-5,7,14-15,19-25,28-30H,6,8H2,1-2H3/t14-,15-,19+,20+,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=158.973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.44 g/mol
• logS: -2.79214
• SlogP: -0.0554
• Reactive groups: 1

Topological Properties

• Globularity: 0.1896
• Sterimol/B1: 2.48569
• Sterimol/B2: 3.58041
• Sterimol/B3: 4.95598
• Sterimol/B4: 9.71243
• Sterimol/L: 15.7063

Surface and Volume Properties

• Accessible surface: 678.129
• Positive charged surface: 458.017
• Negative charged surface: 220.111
• Volume: 397
• Hydrophobic surface: 372.885
• Hydrophilic surface: 305.244

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0